5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline

C17H27BrN2O — CID 61432414

IUPAC5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)NCc1ccc(Br)cc1N(C)CC1CCCCO1
InChIInChI=1S/C17H27BrN2O/c1-13(2)19-11-14-7-8-15(18)10-17(14)20(3)12-16-6-4-5-9-21-16/h7-8,10,13,16,19H,4-6,9,11-12H2,1-3H3
InChIKeyVTIXFZRWULCEAD-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.95
Rot. Bonds6

About 5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline

5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline (PubChem CID 61432414) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound Name5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
PubChem CID61432414
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)NCc1ccc(Br)cc1N(C)CC1CCCCO1
InChIInChI=1S/C17H27BrN2O/c1-13(2)19-11-14-7-8-15(18)10-17(14)20(3)12-16-6-4-5-9-21-16/h7-8,10,13,16,19H,4-6,9,11-12H2,1-3H3
InChIKeyVTIXFZRWULCEAD-UHFFFAOYSA-N
XLogP3.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-ethyl-N-methyl-2-[(propan-2-ylamino)methyl]aniline
CID 43281562
4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 114901540
2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 82971512
4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114848952
N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 61432168
2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 82972442
5-bromo-N-(cyclohexylmethyl)-2-[(cyclopropylamino)methyl]-N-methylaniline
CID 63553037
5-bromo-N-(cyclohexylmethyl)-2-(ethylaminomethyl)-N-methylaniline
CID 63552851
N-[[2-[[methyl(oxan-2-ylmethyl)amino]methyl]furan-3-yl]methyl]propan-2-amine
CID 62431362
5-chloro-2-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114848953
5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114849013
2-[(tert-butylamino)methyl]-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 63059546

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of 5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline (CID 61432414) is 5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for 5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for 5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline is CC(C)NCc1ccc(Br)cc1N(C)CC1CCCCO1.
What is the InChIKey of 5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline?
The InChIKey is VTIXFZRWULCEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-13(2)19-11-14-7-8-15(18)10-17(14)20(3)12-16-6-4-5-9-21-16/h7-8,10,13,16,19H,4-6,9,11-12H2,1-3H3.
What are the key properties of 5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline?
5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline has a molecular weight of 355.32 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 61432414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).